[(4-methyl-1,2,5-oxadiazol-3-yl)methyl][(2-{[3-(trifluoromethyl)phenyl]methoxy}-6H,7H,8H-cyclopenta[g]quinolin-3-yl)methyl]amine

• ChemBase编号: 851136
• 分子式: C25H23F3N4O2
• 平均质量: 468.4709296
• 单一同位素质量: 468.17731066
• SMILES: n1c(c(cc2c1cc1c(c2)CCC1)CNCc1nonc1C)OCc1cc(C(F)(F)F)ccc1
• Canonical SMILES: Cc1nonc1CNCc1cc2cc3CCCc3cc2nc1OCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C25H23F3N4O2/c1-15-23(32-34-31-15)13-29-12-20-10-19-9-17-5-3-6-18(17)11-22(19)30-24(20)33-14-16-4-2-7-21(8-16)25(26,27)28/h2,4,7-11,29H,3,5-6,12-14H2,1H3
• InChIKey: KVTHTZPLNOLCBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-methyl-1,2,5-oxadiazol-3-yl)methyl][(2-{[3-(trifluoromethyl)phenyl]methoxy}-6H,7H,8H-cyclopenta[g]quinolin-3-yl)methyl]amine
• IUPAC传统名: [(4-methyl-1,2,5-oxadiazol-3-yl)methyl][(2-{[3-(trifluoromethyl)phenyl]methoxy}-6H,7H,8H-cyclopenta[g]quinolin-3-yl)methyl]amine
• 别名: 1-(4-methyl-1,2,5-oxadiazol-3-yl)-N-[(2-{[3-(trifluoromethyl)benzyl]oxy}-7,8-dihydro-6H-cyclopenta[g]quinolin-3-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.161768
• LogD (pH = 7.4): 5.202632
• Log P: 5.262203
• 摩尔折射率: 122.524 cm^3
• 极化性: 46.32737 Å^3
• 极化表面积: 73.07 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.88
• LOG S: -7.38
• 极化表面积: 73.07 Å^2
• 可自由旋转的化学键: 7